Velusetrag
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
Molecular Identity
Velusetrag
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
PubChem CID: 11842633
2D Structure
Properties
C25H36N4O5S
Molecular Formula
504.60
Molecular Weight
g/mol
504.2406
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
119
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
932
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)OIsomeric SMILES
SMILES: CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)OSynonyms(20)
Velusetrag866933-46-2TD-5108Velusetrag [USAN]J4VNV64ARBSerotonin 5-HT4 Receptor AgonistsMS-293751,2-dihydro-n-[(3-endo)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamideTD 51083-Quinolinecarboxamide, 1,2-dihydro-N-((3-endo)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-N-((3-endo)-8-((R)-2-Hydroxy-3-(N-methylmethylsulfonamido)propyl)-8-azabicyclo[3.2.1]octan-3-yl)-1-isopropyl-2-oxo-1,2-dihydroquinoline-3-carboxamideN-[(1R,5S)-8-[(2R)-2-hydroxy-3-(methyl-methylsulfonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamideVELUSETRAG [INN]UNII-J4VNV64ARBVelusetrag [USAN:INN]
Data from PubChem (NCBI)
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